DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II

The vibrational spectrum of ice II was investigated using the CASTEP code based on first-principles density functional theory (DFT). Based on good agreement with inelastic neutron scattering (INS), infrared (IR), and Raman experimental data, we discuss the translation, libration, bending, and stretc...

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Detalles Bibliográficos
Autores principales: Cao, Jing-Wen, Chen, Jia-Yi, Qin, Xiao-Ling, Zhu, Xu-Liang, Jiang, Lu, Gu, Yue, Yu, Xu-Hao, Zhang, Peng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749557/
https://www.ncbi.nlm.nih.gov/pubmed/31466370
http://dx.doi.org/10.3390/molecules24173135

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749557/
https://www.ncbi.nlm.nih.gov/pubmed/31466370
http://dx.doi.org/10.3390/molecules24173135

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